4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H35Cl2N3O6S — CID 100543613

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 100543613) has the molecular formula C31H35Cl2N3O6S and a molecular weight of 648.61 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 100543613
• Molecular Formula: C31H35Cl2N3O6S
• Molecular Weight: 648.61 g/mol
• Exact Mass: 647.16
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C31H35Cl2N3O6S/c1-21(2)34-31(38)27(17-22-9-5-4-6-10-22)35(19-24-25(32)11-7-12-26(24)33)30(37)13-8-16-36(43(3,39)40)23-14-15-28-29(18-23)42-20-41-28/h4-7,9-12,14-15,18,21,27H,8,13,16-17,19-20H2,1-3H3,(H,34,38)/t27-/m1/s1
• InChIKey: OJMVCSZOBMRZKB-HHHXNRCGSA-N
• XLogP: 5.43
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 100543613) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is OJMVCSZOBMRZKB-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35Cl2N3O6S/c1-21(2)34-31(38)27(17-22-9-5-4-6-10-22)35(19-24-25(32)11-7-12-26(24)33)30(37)13-8-16-36(43(3,39)40)23-14-15-28-29(18-23)42-20-41-28/h4-7,9-12,14-15,18,21,27H,8,13,16-17,19-20H2,1-3H3,(H,34,38)/t27-/m1/s1.

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 648.61 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 100543613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).